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NdY5Ho2Tm

Alexandria ALEX

Alex-ID: agm005146435 · 空间群: Cmc2_1 (#36)

基础信息

化学式
NdY5Ho2Tm
Alex-ID
agm005146435
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
594.96
ų
晶胞参数 a
5.6203
Å
晶胞参数 b
10.4762
Å
晶胞参数 c
10.4890
Å
α 角
90.00
°
β 角
90.00
°
γ 角
105.56
°

组成

元素组成(原子分数)
组成信息
化学式
NdY5Ho2Tm
Nd
2.00 · 11.1%
Y
10.00 · 55.6%
Ho
4.00 · 22.2%
Tm
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.1614
eV/atom
形成能
0.1547
eV/atom
校正后总能量
-98.6486
eV
原始总能量
-98.6485
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0067
eV
费米能级态密度
30.9120
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D5_204_spg36

分解产物

Ho7Tm2 Y5Ho NdY2 HoTm2

计算时间

2023-01-19 17:18:13.517291

引用参考

Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005146435).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005146435
data_agm005146435
_cell_length_a     5.62034
_cell_length_b     10.47624
_cell_length_c     10.48899
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.55970
_cell_volume       594.95875
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Nd1 Nd 0.80367 0.60734 0.51449 1.00000
  Nd2 Nd 0.19633 0.39266 0.01449 1.00000
  Y1 Y 0.38881 0.77763 0.02478 1.00000
  Y2 Y 0.72243 0.44485 0.81444 1.00000
  Y3 Y 0.47902 0.95805 0.73801 1.00000
  Y4 Y 0.30185 0.60370 0.70451 1.00000
  Y5 Y 0.98406 0.96812 0.52215 1.00000
  Y6 Y 0.61119 0.22237 0.52478 1.00000
  Y7 Y 0.27757 0.55515 0.31444 1.00000
  Y8 Y 0.52098 0.04195 0.23801 1.00000
  Y9 Y 0.69815 0.39630 0.20451 1.00000
  Y10 Y 0.01594 0.03188 0.02215 1.00000
  Ho1 Ho 0.88776 0.77553 0.81829 1.00000
  Ho2 Ho 0.11068 0.22137 0.73575 1.00000
  Ho3 Ho 0.11224 0.22447 0.31829 1.00000
  Ho4 Ho 0.88932 0.77863 0.23575 1.00000
  Tm1 Tm 0.58821 0.17641 0.95156 1.00000
  Tm2 Tm 0.41179 0.82359 0.45156 1.00000
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